N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-2-(oxan-2-ylmethylsulfanyl)acetamide

C16H25N3O2S — CID 136557584

IUPACN-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-2-(oxan-2-ylmethylsulfanyl)acetamide
SMILESCn1nc2c(c1NC(=O)CSCC1CCCCO1)CCCC2
InChIInChI=1S/C16H25N3O2S/c1-19-16(13-7-2-3-8-14(13)18-19)17-15(20)11-22-10-12-6-4-5-9-21-12/h12H,2-11H2,1H3,(H,17,20)
InChIKeyYTCUMRARUSFXNO-UHFFFAOYSA-N
MW323.46 g/mol
LogP2.54
Rot. Bonds5

About N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-2-(oxan-2-ylmethylsulfanyl)acetamide

N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-2-(oxan-2-ylmethylsulfanyl)acetamide (PubChem CID 136557584) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-2-(oxan-2-ylmethylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-2-(oxan-2-ylmethylsulfanyl)acetamide
PubChem CID136557584
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC NameN-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-2-(oxan-2-ylmethylsulfanyl)acetamide
SMILESCn1nc2c(c1NC(=O)CSCC1CCCCO1)CCCC2
InChIInChI=1S/C16H25N3O2S/c1-19-16(13-7-2-3-8-14(13)18-19)17-15(20)11-22-10-12-6-4-5-9-21-12/h12H,2-11H2,1H3,(H,17,20)
InChIKeyYTCUMRARUSFXNO-UHFFFAOYSA-N
XLogP2.54
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-bromo-1-methylpyrazol-4-yl)-2-(oxan-2-ylmethylsulfanyl)acetamide
CID 126833040
N-(1-ethyl-6-oxopyrimidin-5-yl)-2-(oxan-2-ylmethylsulfanyl)acetamide
CID 126832616
N-(2-methyl-5-oxo-1,2-oxazol-3-yl)-2-(oxan-2-ylmethylsulfanyl)acetamide
CID 126841566
2-(oxan-2-ylmethylsulfanyl)-N-(pyrrolidin-2-ylmethyl)acetamide
CID 119513465
N-[5-cyano-2-(methylamino)phenyl]-2-[[(2S)-oxan-2-yl]methylsulfanyl]acetamide
CID 129486600
2-[[2-(oxan-2-ylmethylsulfanyl)acetyl]amino]acetic acid
CID 119350079
2-(4-aminophenyl)-N-(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)acetamide;hydrochloride
CID 119822829
2-[[(2S)-oxan-2-yl]methylsulfanyl]-N-(3-phenyl-2-pyridinyl)acetamide
CID 124615544
2-[[(2S)-oxan-2-yl]methylsulfanyl]-N-(5-pyridin-4-yl-1H-pyrazol-3-yl)acetamide
CID 124606152
N-(3-cyano-5-ethylthiophen-2-yl)-2-[[(2S)-oxan-2-yl]methylsulfanyl]acetamide
CID 124605923
N-(3-aminopropyl)-2-(oxan-2-ylmethylsulfanyl)acetamide
CID 119407916
N-(2-amino-2-ethylbutyl)-2-(oxan-2-ylmethylsulfanyl)acetamide
CID 119642821

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-2-(oxan-2-ylmethylsulfanyl)acetamide?
The IUPAC name of N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-2-(oxan-2-ylmethylsulfanyl)acetamide (CID 136557584) is N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-2-(oxan-2-ylmethylsulfanyl)acetamide.
What is the SMILES notation for N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-2-(oxan-2-ylmethylsulfanyl)acetamide?
The canonical SMILES for N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-2-(oxan-2-ylmethylsulfanyl)acetamide is Cn1nc2c(c1NC(=O)CSCC1CCCCO1)CCCC2.
What is the InChIKey of N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-2-(oxan-2-ylmethylsulfanyl)acetamide?
The InChIKey is YTCUMRARUSFXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-19-16(13-7-2-3-8-14(13)18-19)17-15(20)11-22-10-12-6-4-5-9-21-12/h12H,2-11H2,1H3,(H,17,20).
What are the key properties of N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-2-(oxan-2-ylmethylsulfanyl)acetamide?
N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-2-(oxan-2-ylmethylsulfanyl)acetamide has a molecular weight of 323.46 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-2-(oxan-2-ylmethylsulfanyl)acetamide is sourced from PubChem (CID 136557584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).